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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -129.8573416 | -130.2213885 | 0.3640469 | 0.0000000 | 130.2213885 | ||||||
cm-1 | 4103.9 | 2887.8 | 1216.1 | ||||||||
eV | -3533.598 | 0.509 | -3533.089 | -3543.504 | 0.358 | -3543.146 | 9.906 | 0.151 | 10.057 | 0.000 | 3543.504 |